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CaP2I9

Alexandria ALEX

Alex-ID: agm101229865 · Space group: P1 (#1)

Basic Information

Formula
CaP2I9
Alex-ID
agm101229865
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
607.07
ų
Cell a
4.3991
Å
Cell b
11.8966
Å
Cell c
13.5101
Å
α angle
120.42
°
β angle
94.52
°
γ angle
85.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaP2I9
Ca
1.00 · 8.3%
P
2.00 · 16.7%
I
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.3536
eV/atom
Corrected total energy
-31.0166
eV
Raw total energy
-31.0166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1816
eV
DOS at Fermi level
4.3261
Total magnetisation
0.5857
μB

Additional Information

Prototype ID

AB2C9_251_spg65

Decomposition

PI3 I CaI2

Computed at

2025-05-20 16:40:51

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101229865).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm101229865
data_agm101229865
_cell_length_a     4.39909
_cell_length_b     11.89662
_cell_length_c     13.51014
_cell_angle_alpha  120.42299
_cell_angle_beta   94.51949
_cell_angle_gamma  85.29557
_cell_volume       607.06503
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.99154 0.00773 0.94162 1.00000
  P1 P 0.06438 0.32214 0.61727 1.00000
  P2 P 0.07191 0.67130 0.24151 1.00000
  I1 I 0.52500 0.05284 0.12223 1.00000
  I2 I 0.74145 0.12757 0.52171 1.00000
  I3 I 0.20462 0.44258 0.08324 1.00000
  I4 I 0.43122 0.15558 0.86931 1.00000
  I5 I 0.49656 0.81703 0.76122 1.00000
  I6 I 0.38632 0.69795 0.41133 1.00000
  I7 I 0.30044 0.81645 0.18922 1.00000
  I8 I 0.06020 0.39180 0.47350 1.00000
  I9 I 0.72636 0.49704 0.76785 1.00000
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